(3S,4R)-1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 493782
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C19H25ClN4O2/c1-12-17(20)18(21-23(12)4)19(25)24-10-15(16(11-24)22(2)3)13-6-8-14(26-5)9-7-13/h6-9,15-16H,10-11H2,1-5H3/t15-,16+/m0/s1
• InChIKey: GAVCIAVSVIUULF-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 极化性: 39.388767 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.56655526
• LogD (pH = 7.4): 1.1842629
• Log P: 2.3108573
• 摩尔折射率: 114.976 cm^3

Provided by Chembridge

• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.15